[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid

C32H42BN3O7 — CID 10167404

IUPAC[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCOc1ccc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)c(OC)c1OC
InChIInChI=1S/C32H42BN3O7/c1-20(2)17-28(33(39)40)36-31(37)21(3)34-32(38)26(19-24-15-16-27(41-4)30(43-6)29(24)42-5)35-25-14-10-13-23(18-25)22-11-8-7-9-12-22/h7-16,18,20-21,26,28,35,39-40H,17,19H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,28+/m0/s1
InChIKeyLCDJPEAMOSFROR-JKJMAWGESA-N
MW591.51 g/mol
LogP3.45
Rot. Bonds15

About [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid (PubChem CID 10167404) has the molecular formula C32H42BN3O7 and a molecular weight of 591.51 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
PubChem CID10167404
Molecular FormulaC32H42BN3O7
Molecular Weight591.51 g/mol
Exact Mass591.31
IUPAC Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
SMILESCOc1ccc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)c(OC)c1OC
InChIInChI=1S/C32H42BN3O7/c1-20(2)17-28(33(39)40)36-31(37)21(3)34-32(38)26(19-24-15-16-27(41-4)30(43-6)29(24)42-5)35-25-14-10-13-23(18-25)22-11-8-7-9-12-22/h7-16,18,20-21,26,28,35,39-40H,17,19H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,28+/m0/s1
InChIKeyLCDJPEAMOSFROR-JKJMAWGESA-N
XLogP3.45
TPSA138.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[3-methyl-1-[2-[[2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoylamino]butyl]boronic acid
CID 22336973
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid
CID 10167403
[(1R)-1-[[(2S)-2-[[(2S)-3-(3,4-dimethoxyphenyl)-2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutyl]boronic acid
CID 67492953
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
(2S)-4-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide
CID 10305965
[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765724
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
2-acetamido-3-(3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 54846837
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid (CID 10167404) is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid is COc1ccc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)B(O)O)c(OC)c1OC.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
The InChIKey is LCDJPEAMOSFROR-JKJMAWGESA-N. The full InChI is InChI=1S/C32H42BN3O7/c1-20(2)17-28(33(39)40)36-31(37)21(3)34-32(38)26(19-24-15-16-27(41-4)30(43-6)29(24)42-5)35-25-14-10-13-23(18-25)22-11-8-7-9-12-22/h7-16,18,20-21,26,28,35,39-40H,17,19H2,1-6H3,(H,34,38)(H,36,37)/t21-,26-,28+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid has a molecular weight of 591.51 g/mol, XLogP of 3.45, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-2-(3-phenylanilino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 10167404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).